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IFLAB-ZINC04505177

 MMsINC code: MMs02056570
Type: Neutral
Formula: C16H19NO4S2
SMILES:   S(=O)(=O)(N(C)C1(CCS(=O)(=O)C1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO4S2/c1-16(9-10-22(18,19)12-16)17(2)23(20,21)15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11H,9-10,12H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=110.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.463 g/mol  logS: -3.96531  SlogP: 2.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152169  Sterimol/B1: 2.42151  Sterimol/B2: 3.58992  Sterimol/B3: 5.59988
  Sterimol/B4: 6.17889  Sterimol/L: 14.6937 
 
 Surface and Volume Properties
  Accessible surface: 517.061  Positive charged surface: 255.523  Negative charged surface: 252.899  Volume: 302
  Hydrophobic surface: 385.207  Hydrophilic surface: 131.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.